1-isocyanatoprop-2-en-1-one; [3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

Systemtic Name: 1-isocyanatoprop-2-en-1-one; [3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate Openeye Name: prop-2-enoyl isocyanate; [3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate CAS Name: 1-isocyanato-2-propen-1-one; 3-mercaptopropanoic acid [3-(3-mercapto-1-oxopropoxy)-2,2-bis[(3-mercapto-1-oxopropoxy)methyl]propyl] ester IUPAC Name: prop-2-enoyl isocyanate; [3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate Traditional Name: 1-isocyanatoprop-2-en-1-one; 3-mercaptopropionic acid [3-(3-mercaptopropanoyloxy)-2,2-bis(3-mercaptopropanoyloxymethyl)propyl] ester Formula: C29H37N3O14S4 MolecularWeight: 779.87578

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Descriptors Computed from Structure

Canonical SMILES:

C=CC(=O)N=C=O.C=CC(=O)N=C=O.C=CC(=O)N=C=O.C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

Isomeric SMILES

C=CC(=O)N=C=O.C=CC(=O)N=C=O.C=CC(=O)N=C=O.C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

InChI

InChI=1S/C17H28O8S4.3C4H3NO2/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;3*1-2-4(7)5-3-6/h26-29H,1-12H2;3*2H,1H2